N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide

C16H13ClFNO3S — CID 17396909

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13ClFNO3S/c17-12-7-14-15(22-6-5-21-14)8-13(12)19-16(20)9-23-11-3-1-10(18)2-4-11/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyURLZOGBHSCOYLJ-UHFFFAOYSA-N
MW353.80 g/mol
LogP3.98
Rot. Bonds4

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 17396909) has the molecular formula C16H13ClFNO3S and a molecular weight of 353.80 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID17396909
Molecular FormulaC16H13ClFNO3S
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13ClFNO3S/c17-12-7-14-15(22-6-5-21-14)8-13(12)19-16(20)9-23-11-3-1-10(18)2-4-11/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyURLZOGBHSCOYLJ-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide (CID 17396909) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is URLZOGBHSCOYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3S/c17-12-7-14-15(22-6-5-21-14)8-13(12)19-16(20)9-23-11-3-1-10(18)2-4-11/h1-4,7-8H,5-6,9H2,(H,19,20).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 353.80 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 17396909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).